[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C61H119N2O6P — CID 138187136

About [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138187136) has the molecular formula C61H119N2O6P and a molecular weight of 1007.60 g/mol. Its IUPAC name is [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138187136
• Molecular Formula: C61H119N2O6P
• Molecular Weight: 1007.60 g/mol
• Exact Mass: 1006.88
• IUPAC Name: [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,35,37,52,54,59-60,64H,6-26,28,30-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/b29-27-,37-35-,54-52+
• InChIKey: JNLQRRFZHXBEMI-KHRAEMBGSA-N
• XLogP: 17.91
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.60
LogP ≤ 5	17.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138187136) is [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JNLQRRFZHXBEMI-KHRAEMBGSA-N. The full InChI is InChI=1S/C61H119N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,35,37,52,54,59-60,64H,6-26,28,30-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/b29-27-,37-35-,54-52+.

What are the key properties of [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1007.60 g/mol, XLogP of 17.91, 56 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138187136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).